Summary:
NonbondedForce gives 'nan' energy on Reference platform for overlapping atoms even when charge and epsilon are zero

Detailed description

It appears that the NonbondedForce gives 'nan' energies for Reference platform for atoms at the same position even when charge and epsilon are zero. See attached test script. The OpenCL platform does not seem to have this problem.

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433: test_overlap.py

2012-01-09 17:52

jchodera

SimTK is maintained through Grant R01GM124443 01A1 from the National Institutes of Health (NIH). It was initially developed as part of the Simbios project funded by the NIH as part of the NIH Roadmap for Medical Research, Grant U54 GM072970.